Research Catalog
A handbook of computational chemistry : a practical guide to chemical structure and energy calculations
- Title
- A handbook of computational chemistry : a practical guide to chemical structure and energy calculations / Tim Clark.
- Author
- Clark, Tim, 1949-
- Publication
- New York : Wiley, ©1985.
Items in the Library & Off-site
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1 Item
Status | Format | Access | Call Number | Item Location |
---|---|---|---|---|
Book/Text | Use in library | QD461 .C52 1985 | Off-site |
Details
- Description
- x, 332 pages : illustrations; 24 cm
- Summary
- Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.
- Subject
- Note
- "A Wiley-Interscience publication."
- Bibliography (note)
- Includes bibliographies and index.
- Contents
- Machine derived contents note: Chapter 1. Chemical Calculations -- 1.1. Introduction -- 1.2. The Program -- Chapter 2. Molecular Mechanics -- 2.1. Introduction -- 2.2. Applications and Parametrization -- 2.3. The MMP2 Program: Input and Output Examples -- References -- Chapter 3. Molecular Orbital Theory -- 3.1. Introduction -- 3.2. How the Programs Work -- 3.3. Geometries: The Z-Matrix -- 3.4. Geometry Optimization -- 3.5. Potential Surfaces -- 3.6. Qualitative Molecular Orbital Theory -- 3.7. Literature -- References -- Chapter 4. Semiempirical Methods -- 4.1. Semiempirical Molecular Orbital Theory -- 4.2. Mindo/3 -- 4.3. Mndo -- 4.4. MOPAC Input and Output -- 4.5. MINDO/3 and MNDO Subject Index -- References -- Chapter 5. Ab Initio Methods -- 5.1. Ab Initio Molecular Orbital Theory -- 5.2. The GAUSSIAN Programs -- 5.3. GAUSSIAN82 Input and Output Examples -- 5.4. Electron Correlation -- References -- Appendixes -- A. MOPAC Z-Matrices for Chapter 3 -- B. Other Useful Programs -- C. Bond Length Tables -- Index.
- ISBN
- 0471882119
- 9780471882114
- LCCN
- 84027055
- OCLC
- ocm11519331
- 11519331
- SCSB-619465
- Owning Institutions
- Princeton University Library